Application of Molecular Dynamics in Mechanical Characterization of Carbon Nanocones

Abstract

The paper presents the molecular dynamics simulation of the elastic, failure, buckling and vibrational behaviors of the carbon nanocones (CNCs) with different geometries. First, the elastic moduli of the CNCs are presented for different geometries and the effects of various loading rates and temperature variations on the rupture points of a CNC are investigated. Second, the buckling phenomena of the CNCs with different geometries are studied and the effects of mentioned conditions on the critical buckling stresses of a CNC are discussed. Third, the first natural frequencies of different CNCs are presented and the effects of temperature variations on the natural frequencies are studied.

Particularities of Nanoparticle Reflection from a Barrier

“…Molecular dynamycs methods have now found wide range of applications in physics and chemistry of solid matter 18 and for modeling clusters consisting of several to several thousands atoms, e.g., Refs. [19][20][21][22][23][24]. In the given work, atoms, constituing the particle, interact via Lennard-Jones potential.…”